Information card for entry 7003017

Structure parameters

• Formula: C39 H58 Fe P
• Calculated formula: C39 H58 Fe P
• SMILES: [Fe]123456([P](C)(C)C)c7c(c(cc(c7[c]71[c]2([cH]3[cH]4[cH]5[c]67C(C)C)C(C)C)C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Reduction of terphenyl iron(ii) or cobalt(ii) halides in the presence of trimethylphosphine: an unusual triple dehydrogenation of an alkyl group
• Authors of publication: Ni, Chengbao; Ellis, Bobby D.; Stich, Troy A.; Fettinger, James C.; Long, Gary J.; Britt, R. David; Power, Philip P.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 27
• Pages of publication: 5401 - 5405
• a: 10.3962 ± 0.0013 Å
• b: 15.737 ± 0.002 Å
• c: 22.311 ± 0.003 Å
• α: 90°
• β: 95.49 ± 0.002°
• γ: 90°
• Cell volume: 3633.4 ± 0.8 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No